Crystallography Open Database

Information card for entry 7240445

Preview

Coordinates	7240445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N3 O3
Calculated formula	C19 H23 N3 O3
SMILES	[O-]C(=O)CCC1=[NH+]c2c(C(N1CC#C)C(=O)NC(C)(C)C)cccc2
Title of publication	Sustainability by design: automated nanoscale 2,3,4-trisubstituted quinazoline diversity
Authors of publication	Hadian, Mojgan; Shaabani, Shabnam; Patil, Pravin; Shishkina, Svitlana V.; Böltz, Harry; Dömling, Alexander
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	2459 - 2467
a	11.864 ± 0.003 Å
b	11.162 ± 0.003 Å
c	13.889 ± 0.005 Å
α	90°
β	99.31 ± 0.03°
γ	90°
Cell volume	1815 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2181
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257582 (current)	2020-10-06	cif/ Updating files of 7240443, 7240444, 7240445, 7240446 Original log message: Adding full bibliography for 7240443--7240446.cif.	7240445.cif
251497	2020-05-04	cif/ Adding structures of 7240443, 7240444, 7240445, 7240446 via cif-deposit CGI script.	7240445.cif